ChemSpider 2D Image | RH-1 | C12H14N2O3

RH-1

  • Molecular FormulaC12H14N2O3
  • Average mass234.251 Da
  • Monoisotopic mass234.100449 Da
  • ChemSpider ID349539

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,5-Bis(1-aziridinyl)-3-(hydroxymethyl)-6-methyl-1,4-benzochinon [German] [ACD/IUPAC Name]
2,5-Bis(1-aziridinyl)-3-(hydroxymethyl)-6-methyl-1,4-benzoquinone [ACD/IUPAC Name]
2,5-Bis(1-aziridinyl)-3-(hydroxyméthyl)-6-méthyl-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,5-Bis(1-aziridinyl)-3-(hydroxymethyl)-6-methyl-2,5-cyclohexadiene-1,4-dione
2,5-Cyclohexadiene-1,4-dione, 2,5-bis(1-aziridinyl)-3-(hydroxymethyl)-6-methyl- [ACD/Index Name]
2,5-diaziridinyl-3-(hydroxymethyl)-6-methyl-1,4-benzoquinone
221635-42-3 [RN]
IJ5CEP760Y
RH-1
2,5-bis(aziridin-1-yl)-3-(hydroxymethyl)-6-methyl-1,4-benzoquinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_034889 [DBID]
NCIMech_000177 [DBID]
NSC697726 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 424.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±6.0 kJ/mol
Flash Point: 210.7±28.7 °C
Index of Refraction: 1.712
Molar Refractivity: 59.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.66
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.69
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.69
Polar Surface Area: 60 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 84.6±3.0 dyne/cm
Molar Volume: 152.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.09E-009  (Modified Grain method)
    Subcooled liquid VP: 2.44E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.306e+005
       log Kow used: -0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aziridines
       Quinone/Hydroquinone
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.11E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.281E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.30  (KowWin est)
  Log Kaw used:  -15.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3979
   Biowin2 (Non-Linear Model)     :   0.0104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2869  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0188  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3709
   Biowin6 (MITI Non-Linear Model):   0.1358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4983
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.25E-005 Pa (2.44E-007 mm Hg)
  Log Koa (Koawin est  ): 15.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0922 
       Octanol/air (Koa) model:  330 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.769 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.5697 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.941 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.30 (estimated)

 Volatilization from Water:
    Henry LC:  9.11E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.837E+013  hours   (4.099E+012 days)
    Half-Life from Model Lake : 1.073E+015  hours   (4.471E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.59e-010       4.77         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

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